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- ChemComp-T85: 2-iodanyl-4-(2-phenylimidazol-1-yl)benzaldehyde -

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Basic information

EntryDatabase: PDB chemical components / ID: T85
NameName: 2-iodanyl-4-(2-phenylimidazol-1-yl)benzaldehyde

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Chemical information

Composition
Formula: C16H11IN2O / Number of atoms: 31 / Formula weight: 374.176 / Formal charge: 0
Others

8c2g

Type: non-polymer / PDB classification: HETAIN / Three letter code: T85 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8C2G
History
Create componentDec 22, 2022
Modify formulaMay 15, 2023
Initial releaseJun 14, 2023
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Ic1cc(ccc1C=O)n2ccnc2c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2nccn2c3ccc(c(c3)I)C=O

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SMILES CANONICAL

CACTVS 3.385Ic1cc(ccc1C=O)n2ccnc2c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2nccn2c3ccc(c(c3)I)C=O

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InChI

InChI 1.06InChI=1S/C16H11IN2O/c17-15-10-14(7-6-13(15)11-20)19-9-8-18-16(19)12-4-2-1-3-5-12/h1-11H

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InChIKey

InChI 1.06YTYJHXITLKRCCU-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8c2g:
14-3-3 sigma with Pin1 binding site pS72 and covalently bound CV1040

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